2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde

C38H24N2O — CID 88904733

IUPAC2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde
SMILESO=Cc1ccccc1C1(c2ccccc2)c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5n1c4c32
InChIInChI=1S/C38H24N2O/c41-24-25-12-4-7-17-31(25)38(26-13-2-1-3-14-26)32-18-8-11-21-35(32)39-33-19-9-5-15-27(33)29-22-23-30-28-16-6-10-20-34(28)40(38)37(30)36(29)39/h1-24H
InChIKeyUFKKQQYVOMLQQU-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.86
Rot. Bonds3

About 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde

2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde (PubChem CID 88904733) has the molecular formula C38H24N2O and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde.

Molecular Properties

Compound Name2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde
PubChem CID88904733
Molecular FormulaC38H24N2O
Molecular Weight524.62 g/mol
Exact Mass524.19
IUPAC Name2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde
SMILESO=Cc1ccccc1C1(c2ccccc2)c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5n1c4c32
InChIInChI=1S/C38H24N2O/c41-24-25-12-4-7-17-31(25)38(26-13-2-1-3-14-26)32-18-8-11-21-35(32)39-33-19-9-5-15-27(33)29-22-23-30-28-16-6-10-20-34(28)40(38)37(30)36(29)39/h1-24H
InChIKeyUFKKQQYVOMLQQU-UHFFFAOYSA-N
XLogP8.86
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde?
The IUPAC name of 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde (CID 88904733) is 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde.
What is the SMILES notation for 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde?
The canonical SMILES for 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde is O=Cc1ccccc1C1(c2ccccc2)c2ccccc2-n2c3ccccc3c3ccc4c5ccccc5n1c4c32.
What is the InChIKey of 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde?
The InChIKey is UFKKQQYVOMLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O/c41-24-25-12-4-7-17-31(25)38(26-13-2-1-3-14-26)32-18-8-11-21-35(32)39-33-19-9-5-15-27(33)29-22-23-30-28-16-6-10-20-34(28)40(38)37(30)36(29)39/h1-24H.
What are the key properties of 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde?
2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde has a molecular weight of 524.62 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-phenyl-8,16-diazaheptacyclo[14.9.2.02,7.08,26.09,14.017,22.023,27]heptacosa-1(26),2,4,6,9,11,13,17,19,21,23(27),24-dodecaen-15-yl)benzaldehyde is sourced from PubChem (CID 88904733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).